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AURORAFEINCHEMIE-ZINC02091989

 MMsINC code: MMs00449476
Type: Neutral
Formula: C25H25N3O3
SMILES:   O1CCCC1CN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2c2ccccc2)C1=O
InChI:   InChI=1/C25H25N3O3/c29-22-15-27(14-17-9-6-12-31-17)25(30)21-13-19-18-10-4-5-11-20(18)26-23(19)24(28(21)22)16-7-2-1-3-8-16/h1-5,7-8,10-11,17,21,24,26H,6,9,12-15H2/t17-,21+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.73005  SlogP: 3.12727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802543  Sterimol/B1: 2.37482  Sterimol/B2: 2.39423  Sterimol/B3: 5.92533
  Sterimol/B4: 9.89098  Sterimol/L: 18.2443 
 
 Surface and Volume Properties
  Accessible surface: 672.173  Positive charged surface: 430.401  Negative charged surface: 235.834  Volume: 393.625
  Hydrophobic surface: 590.634  Hydrophilic surface: 81.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.